[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate

C24H26NO5+ — CID 59753967

IUPAC[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
SMILESC[N+]1(C)C2CC(OC(=O)C3(CO)c4ccccc4Oc4ccccc43)C[C@H]1[C@@H]1OC21
InChIInChI=1S/C24H26NO5/c1-25(2)17-11-14(12-18(25)22-21(17)30-22)28-23(27)24(13-26)15-7-3-5-9-19(15)29-20-10-6-4-8-16(20)24/h3-10,14,17-18,21-22,26H,11-13H2,1-2H3/q+1/t14?,17-,18?,21-,22?/m0/s1
InChIKeySIVWOVIKMKRBRN-STWWVEFSSA-N
MW408.47 g/mol
LogP2.37
Rot. Bonds3

About [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate

[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate (PubChem CID 59753967) has the molecular formula C24H26NO5+ and a molecular weight of 408.47 g/mol. Its IUPAC name is [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate.

Molecular Properties

Compound Name[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
PubChem CID59753967
Molecular FormulaC24H26NO5+
Molecular Weight408.47 g/mol
Exact Mass408.18
IUPAC Name[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate
SMILESC[N+]1(C)C2CC(OC(=O)C3(CO)c4ccccc4Oc4ccccc43)C[C@H]1[C@@H]1OC21
InChIInChI=1S/C24H26NO5/c1-25(2)17-11-14(12-18(25)22-21(17)30-22)28-23(27)24(13-26)15-7-3-5-9-19(15)29-20-10-6-4-8-16(20)24/h3-10,14,17-18,21-22,26H,11-13H2,1-2H3/q+1/t14?,17-,18?,21-,22?/m0/s1
InChIKeySIVWOVIKMKRBRN-STWWVEFSSA-N
XLogP2.37
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.47
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(1S,2S,4R,5R)-9,9-dimethyl-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-methylxanthene-9-carboxylate bromide
CID 10174035
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-ethylxanthene-9-carboxylate bromide
CID 10310821
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
[(5S)-8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl] 9-hydroxyxanthene-9-carboxylate
CID 59753969
[(2S,4R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2-hydroxy-2,2-diphenylacetate
CID 11378093
(8,8-dimethyl-8-azoniabicyclo[3.2.1]oct-6-en-3-yl) 9-(difluoromethyl)xanthene-9-carboxylate
CID 10217673
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 2,2-diphenylpropanoate bromide
CID 11583398
(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
CID 24797753
[(1S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] N-[(2-phenylphenyl)methyl]carbamate
CID 10049844
[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 6604166
[(1S,2S,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 50919088
[(8R)-5,5-dimethyl-5-azoniatricyclo[4.3.0.01,4]non-2-en-8-yl] 9-hydroxyxanthene-9-carboxylate
CID 142997988

Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate?
The IUPAC name of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate (CID 59753967) is [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate.
What is the SMILES notation for [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate?
The canonical SMILES for [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate is C[N+]1(C)C2CC(OC(=O)C3(CO)c4ccccc4Oc4ccccc43)C[C@H]1[C@@H]1OC21.
What is the InChIKey of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate?
The InChIKey is SIVWOVIKMKRBRN-STWWVEFSSA-N. The full InChI is InChI=1S/C24H26NO5/c1-25(2)17-11-14(12-18(25)22-21(17)30-22)28-23(27)24(13-26)15-7-3-5-9-19(15)29-20-10-6-4-8-16(20)24/h3-10,14,17-18,21-22,26H,11-13H2,1-2H3/q+1/t14?,17-,18?,21-,22?/m0/s1.
What are the key properties of [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate?
[(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate has a molecular weight of 408.47 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 9-(hydroxymethyl)xanthene-9-carboxylate is sourced from PubChem (CID 59753967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).